Cobalt in PDB 6rug: Co-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr

All present enzymatic activity of Co-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr:
3.4.21.64;

The structure of Co-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr, PDB code: 6rug was solved by J.Breibeck, A.Bijelic, A.Rompel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.00 / 1.10
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	67.860, 67.860, 102.300, 90.00, 90.00, 90.00
R / Rfree (%)	14.4 / 15.5

The structure of Co-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr also contains other interesting chemical elements:

Tungsten

(W)

22 atoms

The binding sites of Cobalt atom in the Co-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr (pdb code 6rug). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the Co-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr, PDB code: 6rug:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Co-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Co-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr within 5.0Å range: probe atom residue distance (Å) B Occ A:Co301 b:8.4 occ:0.88 CO1 A:WCO301 0.0 8.4 0.9 O76 A:WCO301 2.1 9.3 0.9 O A:HOH478 2.1 9.2 1.0 O77 A:WCO301 2.1 9.5 0.9 O75 A:WCO301 2.1 10.1 0.9 O78 A:WCO301 2.1 9.5 0.9 O61 A:WCO301 2.4 8.7 0.9 W18 A:WCO301 3.3 9.3 0.9 W17 A:WCO301 3.3 9.9 0.9 HG3 A:MET55 3.5 10.3 1.0 P2 A:WCO301 3.5 8.5 0.9 W13 A:WCO301 3.6 9.9 0.9 O55 A:WCO301 3.6 9.9 0.9 W12 A:WCO301 3.6 9.6 0.9 HA A:ARG64 3.6 10.5 1.0 O41 A:WCO301 3.7 9.9 0.9 HG2 A:MET55 3.7 10.3 1.0 O57 A:WCO301 3.8 9.4 0.9 O60 A:WCO301 3.8 9.2 0.9 O53 A:WCO301 3.8 10.4 0.9 O59 A:WCO301 3.9 9.5 0.9 O A:HOH613 3.9 10.1 1.0 CG A:MET55 4.0 8.6 1.0 H A:ALA44 4.0 8.9 1.0 O A:ILE42 4.1 7.6 1.0 O A:SER63 4.3 8.5 1.0 HB2 A:SER63 4.3 11.6 1.0 O45 A:WCO301 4.4 9.4 0.9 HB2 A:ALA44 4.4 9.3 1.0 O46 A:WCO301 4.5 9.7 0.9 CA A:ARG64 4.5 8.7 1.0 C A:SER63 4.5 8.8 1.0 HA A:GLU43 4.5 9.4 1.0 HB2 A:MET55 4.6 10.3 1.0 HB3 A:SER63 4.6 11.6 1.0 N A:ARG64 4.6 8.6 1.0 O40 A:WCO301 4.7 9.8 0.9 O42 A:WCO301 4.7 9.8 0.9 O56 A:WCO301 4.7 9.4 0.9 O54 A:WCO301 4.7 10.7 0.9 HB2 A:ARG64 4.8 11.9 1.0 O66 A:WCO301 4.8 10.0 0.9 O67 A:WCO301 4.8 9.8 0.9 O62 A:WCO301 4.9 9.4 0.9 N A:ALA44 4.9 7.5 1.0 CB A:SER63 4.9 9.7 1.0 CB A:MET55 4.9 8.6 1.0 H A:ASP65 4.9 9.6 1.0 W16 A:WCO301 5.0 10.6 0.9

Cobalt binding site 2 out of 2 in the Co-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Co-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr within 5.0Å range: probe atom residue distance (Å) B Occ A:Co302 b:20.0 occ:0.33 CO1 A:WCO302 0.0 20.0 0.3 OD2 A:ASP207 1.7 15.8 1.0 O76 A:WCO302 2.1 21.9 0.3 O77 A:WCO302 2.1 18.9 0.3 O78 A:WCO302 2.1 18.7 0.3 O75 A:WCO302 2.2 21.2 0.3 O61 A:WCO302 2.4 19.1 0.3 CG A:ASP207 2.8 13.0 1.0 W18 A:WCO302 3.3 17.6 0.3 P2 A:WCO302 3.3 20.4 0.3 W17 A:WCO302 3.4 17.7 0.3 OD1 A:ASP207 3.5 14.5 1.0 O55 A:WCO302 3.6 19.0 0.3 W13 A:WCO302 3.6 22.8 0.3 W12 A:WCO302 3.7 20.9 0.3 O41 A:WCO302 3.7 22.4 0.3 HG21 A:THR206 3.8 10.6 1.0 O59 A:WCO302 3.8 20.1 0.3 O60 A:WCO302 3.8 21.9 0.3 HB2 A:ASP207 3.8 11.9 1.0 O57 A:WCO302 3.8 17.4 0.3 HE A:ARG185 3.8 14.5 1.0 CB A:ASP207 3.8 9.9 1.0 O53 A:WCO302 3.9 20.1 0.3 HH22 A:ARG185 3.9 16.0 1.0 HB3 A:ASP207 4.1 11.9 1.0 O46 A:WCO302 4.4 19.0 0.3 O45 A:WCO302 4.4 22.4 0.3 CG2 A:THR206 4.5 8.8 1.0 O A:HOH552 4.6 8.8 1.0 HG23 A:THR206 4.6 10.6 1.0 O A:HOH655 4.6 38.5 1.0 O42 A:WCO302 4.6 23.1 0.3 NE A:ARG185 4.7 12.1 1.0 O62 A:WCO302 4.7 20.3 0.3 O40 A:WCO302 4.7 21.6 0.3 O56 A:WCO302 4.7 18.7 0.3 NH2 A:ARG185 4.7 13.4 1.0 HG22 A:THR206 4.7 10.6 1.0 O67 A:WCO302 4.8 19.6 0.3 O54 A:WCO302 4.8 19.7 0.3 O66 A:WCO302 4.8 19.4 0.3 W19 A:WCO302 4.9 16.4 0.3 W16 A:WCO302 4.9 20.5 0.3

J.Breibeck, A.Bijelic, A.Rompel. Transition Metal-Substituted Keggin Polyoxotungstates Enabling Covalent Attachment to Proteinase K Upon Co-Crystallization. Chem.Commun.(Camb.) V. 55 11519 2019.
ISSN: ESSN 1364-548X
PubMed: 31490500
DOI: 10.1039/C9CC05818D